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Information card for entry 2227887
Preview
| Coordinates | 2227887.cif |
|---|---|
| Structure factors | 2227887.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>catena</i>-poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]- μ~3~-[<i>m</i>-phenylenediphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']] |
|---|---|
| Formula | C18 H14 Cu N2 O6 P2 |
| Calculated formula | C18 H14 Cu N2 O6 P2 |
| SMILES | [Cu]123(OP(=O)(O)c4cc(P(=O)(O)O[Cu]5(OP(=O)(O)c6cc(P(=[O][Cu]78(OP(=[O]3)(O)c3cc(P(=O)(O[Cu]9([n]%10cccc%11c%10c%10[n]9cccc%10cc%11)OP(=O)(O)c9cc(P(=O)(O7)O)ccc9)O)ccc3)[n]3cccc7c3c3[n]8cccc3cc7)(O)O2)ccc6)[n]2cccc3c2c2[n]5cccc2cc3)ccc4)[n]2cccc3c2c2[n]1cccc2cc3 |
| Title of publication | A one-dimensional copper(II) phenylenediphosphonate: <i>catena</i>-poly[[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')copper(II)]-μ~3~-[<i>m</i>-phenylenediphosphonato-κ^3^<i>O</i>:<i>O</i>':<i>O</i>'']] |
| Authors of publication | DeBurgomaster, Paul; Zubieta, Jon |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 10 |
| Pages of publication | m1304 - m1305 |
| a | 8.6142 ± 0.001 Å |
| b | 9.0554 ± 0.001 Å |
| c | 12.1094 ± 0.0013 Å |
| α | 99.688 ± 0.002° |
| β | 106.542 ± 0.002° |
| γ | 98.184 ± 0.002° |
| Cell volume | 874.3 ± 0.17 Å3 |
| Cell temperature | 98 ± 0.2 K |
| Ambient diffraction temperature | 98 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0345 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0857 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181199 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/78. |
2227887.cif 2227887.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2227887.cif 2227887.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227887.cif 2227887.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2227887.cif 2227887.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227887.cif 2227887.hkl |
| 5269 | 2010-12-22 | hkl/ Adding Fobs data for the recent IUCr-published structres. |
2227887.cif 2227887.hkl |
| 4924 | 2010-12-18 | ../uploads/cif-deposit/cod/cif Adding structures of 2227887 via cif-deposit CGI script. |
2227887.cif |
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